3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid

C9H16O4S — CID 23532965

IUPAC3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid
SMILESCC(CC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H16O4S/c1-7(9(10)11)6-8-2-4-14(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyDBWSNNWEWQAYDE-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.92
Rot. Bonds3

About 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid

3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid (PubChem CID 23532965) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid
PubChem CID23532965
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid
SMILESCC(CC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C9H16O4S/c1-7(9(10)11)6-8-2-4-14(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyDBWSNNWEWQAYDE-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 51072218
CID 51072218
CID 70274085
CID 70274085
CID 71756111
CID 71756111
CID 115024682
CID 115024682
CID 122669101
CID 122669101
CID 50986530
CID 50986530
CID 62389917
CID 62389917
CID 65046974
CID 65046974
CID 84719929
CID 84719929
CID 57788389
CID 57788389
CID 87341664
CID 87341664
CID 101497185
CID 101497185

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid (CID 23532965) is 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid is CC(CC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid?
The InChIKey is DBWSNNWEWQAYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7(9(10)11)6-8-2-4-14(12,13)5-3-8/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid?
3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid has a molecular weight of 220.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 23532965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).